USER MOD reduce.3.24.130724 H: found=0, std=0, add=489, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 487 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 4 ASN : amide:sc= -2.76 K(o=-4.4,f=-9.9!) USER MOD Set 1.2: A 60 ASN : amide:sc= -1.59! C(o=-4.4!,f=-18!) USER MOD Set 2.1: A 1 LEU N :NH3+ -116:sc= 1.07 (180deg=0) USER MOD Set 2.2: A 19 ASN : amide:sc= -0.371 K(o=0.7,f=-9.7!) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 LYS NZ :NH3+ -111:sc= -0.324 (180deg=-2.38!) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ 177:sc= 1.42 (180deg=1.37) USER MOD Single : A 24 MET CE :methyl 135:sc= -11.3! (180deg=-14.3!) USER MOD Single : A 26 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 27 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 31 THR OG1 : rot 180:sc= 0 USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 ASN : amide:sc= -2.75 K(o=-2.8,f=-6.5!) USER MOD Single : A 46 SER OG : rot 180:sc= 0.143 USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 TYR OH : rot 180:sc= 0 USER MOD Single : A 55 ASN : amide:sc= -0.0662 K(o=-0.066,f=-3!) USER MOD Single : A 56 THR OG1 : rot 180:sc= -1.87! USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 5.525 12.260 -2.102 1.00 0.00 N ATOM 2 CA LEU A 1 5.530 11.232 -1.076 1.00 0.00 C ATOM 3 C LEU A 1 6.428 10.077 -1.522 1.00 0.00 C ATOM 4 O LEU A 1 6.589 9.838 -2.717 1.00 0.00 O ATOM 5 CB LEU A 1 4.100 10.803 -0.739 1.00 0.00 C ATOM 6 CG LEU A 1 3.619 11.126 0.678 1.00 0.00 C ATOM 7 CD1 LEU A 1 2.353 11.983 0.644 1.00 0.00 C ATOM 8 CD2 LEU A 1 3.425 9.848 1.495 1.00 0.00 C ATOM 0 H1 LEU A 1 5.948 13.131 -1.723 1.00 0.00 H new ATOM 0 H2 LEU A 1 6.077 11.935 -2.921 1.00 0.00 H new ATOM 0 H3 LEU A 1 4.546 12.451 -2.398 1.00 0.00 H new ATOM 0 HA LEU A 1 5.948 11.623 -0.148 1.00 0.00 H new ATOM 0 HB2 LEU A 1 3.423 11.278 -1.448 1.00 0.00 H new ATOM 0 HB3 LEU A 1 4.019 9.727 -0.892 1.00 0.00 H new ATOM 0 HG LEU A 1 4.391 11.712 1.176 1.00 0.00 H new ATOM 0 HD11 LEU A 1 2.032 12.198 1.663 1.00 0.00 H new ATOM 0 HD12 LEU A 1 2.560 12.918 0.124 1.00 0.00 H new ATOM 0 HD13 LEU A 1 1.563 11.444 0.121 1.00 0.00 H new ATOM 0 HD21 LEU A 1 3.083 10.105 2.497 1.00 0.00 H new ATOM 0 HD22 LEU A 1 2.682 9.215 1.010 1.00 0.00 H new ATOM 0 HD23 LEU A 1 4.371 9.311 1.561 1.00 0.00 H new ATOM 20 N LYS A 2 6.990 9.391 -0.537 1.00 0.00 N ATOM 21 CA LYS A 2 7.869 8.267 -0.813 1.00 0.00 C ATOM 22 C LYS A 2 7.194 6.973 -0.354 1.00 0.00 C ATOM 23 O LYS A 2 6.959 6.781 0.838 1.00 0.00 O ATOM 24 CB LYS A 2 9.246 8.498 -0.189 1.00 0.00 C ATOM 25 CG LYS A 2 9.917 9.737 -0.783 1.00 0.00 C ATOM 26 CD LYS A 2 10.390 10.688 0.319 1.00 0.00 C ATOM 27 CE LYS A 2 11.908 10.871 0.272 1.00 0.00 C ATOM 28 NZ LYS A 2 12.282 12.223 0.740 1.00 0.00 N ATOM 0 H LYS A 2 6.854 9.592 0.454 1.00 0.00 H new ATOM 0 HA LYS A 2 8.043 8.173 -1.885 1.00 0.00 H new ATOM 0 HB2 LYS A 2 9.145 8.617 0.890 1.00 0.00 H new ATOM 0 HB3 LYS A 2 9.876 7.624 -0.356 1.00 0.00 H new ATOM 0 HG2 LYS A 2 10.766 9.436 -1.397 1.00 0.00 H new ATOM 0 HG3 LYS A 2 9.217 10.255 -1.439 1.00 0.00 H new ATOM 0 HD2 LYS A 2 9.900 11.655 0.205 1.00 0.00 H new ATOM 0 HD3 LYS A 2 10.098 10.296 1.293 1.00 0.00 H new ATOM 0 HE2 LYS A 2 12.390 10.118 0.895 1.00 0.00 H new ATOM 0 HE3 LYS A 2 12.267 10.720 -0.746 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 13.316 12.330 0.702 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 11.837 12.937 0.129 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 11.957 12.354 1.719 1.00 0.00 H new ATOM 42 N CYS A 3 6.901 6.119 -1.324 1.00 0.00 N ATOM 43 CA CYS A 3 6.259 4.849 -1.034 1.00 0.00 C ATOM 44 C CYS A 3 7.266 3.729 -1.298 1.00 0.00 C ATOM 45 O CYS A 3 8.089 3.832 -2.206 1.00 0.00 O ATOM 46 CB CYS A 3 4.975 4.666 -1.846 1.00 0.00 C ATOM 47 SG CYS A 3 3.944 6.171 -2.003 1.00 0.00 S ATOM 0 H CYS A 3 7.097 6.282 -2.312 1.00 0.00 H new ATOM 0 HA CYS A 3 5.956 4.823 0.013 1.00 0.00 H new ATOM 0 HB2 CYS A 3 5.240 4.318 -2.845 1.00 0.00 H new ATOM 0 HB3 CYS A 3 4.378 3.880 -1.383 1.00 0.00 H new ATOM 52 N ASN A 4 7.167 2.685 -0.489 1.00 0.00 N ATOM 53 CA ASN A 4 8.060 1.546 -0.625 1.00 0.00 C ATOM 54 C ASN A 4 7.370 0.457 -1.447 1.00 0.00 C ATOM 55 O ASN A 4 6.184 0.565 -1.756 1.00 0.00 O ATOM 56 CB ASN A 4 8.411 0.956 0.742 1.00 0.00 C ATOM 57 CG ASN A 4 8.627 2.061 1.778 1.00 0.00 C ATOM 58 OD1 ASN A 4 8.940 3.195 1.458 1.00 0.00 O ATOM 59 ND2 ASN A 4 8.441 1.667 3.036 1.00 0.00 N ATOM 0 H ASN A 4 6.483 2.603 0.263 1.00 0.00 H new ATOM 0 HA ASN A 4 8.971 1.889 -1.115 1.00 0.00 H new ATOM 0 HB2 ASN A 4 7.610 0.294 1.073 1.00 0.00 H new ATOM 0 HB3 ASN A 4 9.313 0.349 0.659 1.00 0.00 H new ATOM 0 HD21 ASN A 4 8.560 2.331 3.801 1.00 0.00 H new ATOM 0 HD22 ASN A 4 8.179 0.701 3.235 1.00 0.00 H new ATOM 66 N LYS A 5 8.141 -0.568 -1.778 1.00 0.00 N ATOM 67 CA LYS A 5 7.618 -1.676 -2.560 1.00 0.00 C ATOM 68 C LYS A 5 7.143 -2.781 -1.614 1.00 0.00 C ATOM 69 O LYS A 5 6.849 -2.522 -0.448 1.00 0.00 O ATOM 70 CB LYS A 5 8.654 -2.146 -3.583 1.00 0.00 C ATOM 71 CG LYS A 5 9.285 -0.956 -4.310 1.00 0.00 C ATOM 72 CD LYS A 5 10.780 -0.854 -4.001 1.00 0.00 C ATOM 73 CE LYS A 5 11.617 -1.420 -5.149 1.00 0.00 C ATOM 74 NZ LYS A 5 12.551 -0.393 -5.663 1.00 0.00 N ATOM 0 H LYS A 5 9.124 -0.655 -1.519 1.00 0.00 H new ATOM 0 HA LYS A 5 6.752 -1.358 -3.141 1.00 0.00 H new ATOM 0 HB2 LYS A 5 9.430 -2.723 -3.081 1.00 0.00 H new ATOM 0 HB3 LYS A 5 8.181 -2.810 -4.307 1.00 0.00 H new ATOM 0 HG2 LYS A 5 9.139 -1.063 -5.385 1.00 0.00 H new ATOM 0 HG3 LYS A 5 8.785 -0.035 -4.010 1.00 0.00 H new ATOM 0 HD2 LYS A 5 11.049 0.188 -3.829 1.00 0.00 H new ATOM 0 HD3 LYS A 5 11.003 -1.396 -3.082 1.00 0.00 H new ATOM 0 HE2 LYS A 5 12.177 -2.290 -4.805 1.00 0.00 H new ATOM 0 HE3 LYS A 5 10.962 -1.759 -5.952 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 12.258 -0.105 -6.618 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 12.539 0.434 -5.033 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 13.513 -0.786 -5.699 1.00 0.00 H new ATOM 88 N LEU A 6 7.084 -3.991 -2.152 1.00 0.00 N ATOM 89 CA LEU A 6 6.650 -5.137 -1.371 1.00 0.00 C ATOM 90 C LEU A 6 7.475 -5.214 -0.085 1.00 0.00 C ATOM 91 O LEU A 6 6.994 -5.701 0.937 1.00 0.00 O ATOM 92 CB LEU A 6 6.706 -6.412 -2.214 1.00 0.00 C ATOM 93 CG LEU A 6 5.997 -7.635 -1.628 1.00 0.00 C ATOM 94 CD1 LEU A 6 4.606 -7.809 -2.241 1.00 0.00 C ATOM 95 CD2 LEU A 6 6.853 -8.892 -1.785 1.00 0.00 C ATOM 0 H LEU A 6 7.330 -4.202 -3.119 1.00 0.00 H new ATOM 0 HA LEU A 6 5.607 -5.023 -1.075 1.00 0.00 H new ATOM 0 HB2 LEU A 6 6.271 -6.198 -3.190 1.00 0.00 H new ATOM 0 HB3 LEU A 6 7.752 -6.668 -2.380 1.00 0.00 H new ATOM 0 HG LEU A 6 5.859 -7.470 -0.559 1.00 0.00 H new ATOM 0 HD11 LEU A 6 4.124 -8.685 -1.807 1.00 0.00 H new ATOM 0 HD12 LEU A 6 4.004 -6.924 -2.034 1.00 0.00 H new ATOM 0 HD13 LEU A 6 4.697 -7.942 -3.319 1.00 0.00 H new ATOM 0 HD21 LEU A 6 6.326 -9.746 -1.360 1.00 0.00 H new ATOM 0 HD22 LEU A 6 7.044 -9.072 -2.843 1.00 0.00 H new ATOM 0 HD23 LEU A 6 7.800 -8.754 -1.264 1.00 0.00 H new ATOM 107 N VAL A 7 8.703 -4.725 -0.177 1.00 0.00 N ATOM 108 CA VAL A 7 9.599 -4.733 0.967 1.00 0.00 C ATOM 109 C VAL A 7 9.837 -3.294 1.433 1.00 0.00 C ATOM 110 O VAL A 7 10.165 -2.424 0.628 1.00 0.00 O ATOM 111 CB VAL A 7 10.893 -5.467 0.612 1.00 0.00 C ATOM 112 CG1 VAL A 7 11.937 -5.304 1.719 1.00 0.00 C ATOM 113 CG2 VAL A 7 10.624 -6.946 0.328 1.00 0.00 C ATOM 0 H VAL A 7 9.098 -4.321 -1.026 1.00 0.00 H new ATOM 0 HA VAL A 7 9.151 -5.275 1.800 1.00 0.00 H new ATOM 0 HB VAL A 7 11.294 -5.018 -0.297 1.00 0.00 H new ATOM 0 HG11 VAL A 7 12.847 -5.835 1.442 1.00 0.00 H new ATOM 0 HG12 VAL A 7 12.161 -4.246 1.855 1.00 0.00 H new ATOM 0 HG13 VAL A 7 11.547 -5.714 2.650 1.00 0.00 H new ATOM 0 HG21 VAL A 7 11.560 -7.445 0.078 1.00 0.00 H new ATOM 0 HG22 VAL A 7 10.189 -7.413 1.212 1.00 0.00 H new ATOM 0 HG23 VAL A 7 9.931 -7.036 -0.508 1.00 0.00 H new ATOM 123 N PRO A 8 9.660 -3.089 2.730 1.00 0.00 N ATOM 124 CA PRO A 8 10.201 -1.862 3.397 1.00 0.00 C ATOM 125 C PRO A 8 11.743 -1.579 3.392 1.00 0.00 C ATOM 126 O PRO A 8 12.326 -1.278 4.433 1.00 0.00 O ATOM 127 CB PRO A 8 9.625 -1.984 4.826 1.00 0.00 C ATOM 128 CG PRO A 8 8.484 -2.998 4.734 1.00 0.00 C ATOM 129 CD PRO A 8 8.935 -3.976 3.650 1.00 0.00 C ATOM 0 HA PRO A 8 9.898 -0.990 2.818 1.00 0.00 H new ATOM 0 HB2 PRO A 8 10.389 -2.319 5.528 1.00 0.00 H new ATOM 0 HB3 PRO A 8 9.263 -1.020 5.185 1.00 0.00 H new ATOM 0 HG2 PRO A 8 8.324 -3.505 5.686 1.00 0.00 H new ATOM 0 HG3 PRO A 8 7.543 -2.516 4.468 1.00 0.00 H new ATOM 0 HD2 PRO A 8 9.575 -4.763 4.049 1.00 0.00 H new ATOM 0 HD3 PRO A 8 8.091 -4.467 3.165 1.00 0.00 H new ATOM 137 N ILE A 9 12.329 -1.691 2.209 1.00 0.00 N ATOM 138 CA ILE A 9 13.754 -1.457 2.054 1.00 0.00 C ATOM 139 C ILE A 9 13.985 -0.480 0.900 1.00 0.00 C ATOM 140 O ILE A 9 14.691 0.515 1.056 1.00 0.00 O ATOM 141 CB ILE A 9 14.502 -2.783 1.897 1.00 0.00 C ATOM 142 CG1 ILE A 9 15.991 -2.614 2.204 1.00 0.00 C ATOM 143 CG2 ILE A 9 14.267 -3.382 0.508 1.00 0.00 C ATOM 144 CD1 ILE A 9 16.256 -2.727 3.706 1.00 0.00 C ATOM 0 H ILE A 9 11.842 -1.941 1.348 1.00 0.00 H new ATOM 0 HA ILE A 9 14.162 -0.992 2.951 1.00 0.00 H new ATOM 0 HB ILE A 9 14.103 -3.489 2.625 1.00 0.00 H new ATOM 0 HG12 ILE A 9 16.564 -3.373 1.672 1.00 0.00 H new ATOM 0 HG13 ILE A 9 16.333 -1.644 1.842 1.00 0.00 H new ATOM 0 HG21 ILE A 9 14.809 -4.324 0.421 1.00 0.00 H new ATOM 0 HG22 ILE A 9 13.202 -3.562 0.365 1.00 0.00 H new ATOM 0 HG23 ILE A 9 14.623 -2.687 -0.253 1.00 0.00 H new ATOM 0 HD11 ILE A 9 17.322 -2.603 3.898 1.00 0.00 H new ATOM 0 HD12 ILE A 9 15.700 -1.951 4.233 1.00 0.00 H new ATOM 0 HD13 ILE A 9 15.935 -3.707 4.059 1.00 0.00 H new ATOM 156 N ALA A 10 13.374 -0.797 -0.232 1.00 0.00 N ATOM 157 CA ALA A 10 13.503 0.039 -1.413 1.00 0.00 C ATOM 158 C ALA A 10 12.207 0.827 -1.618 1.00 0.00 C ATOM 159 O ALA A 10 11.122 0.249 -1.634 1.00 0.00 O ATOM 160 CB ALA A 10 13.854 -0.831 -2.620 1.00 0.00 C ATOM 0 H ALA A 10 12.788 -1.622 -0.356 1.00 0.00 H new ATOM 0 HA ALA A 10 14.311 0.760 -1.287 1.00 0.00 H new ATOM 0 HB1 ALA A 10 13.951 -0.203 -3.506 1.00 0.00 H new ATOM 0 HB2 ALA A 10 14.797 -1.346 -2.436 1.00 0.00 H new ATOM 0 HB3 ALA A 10 13.065 -1.566 -2.781 1.00 0.00 H new ATOM 166 N TYR A 11 12.365 2.134 -1.772 1.00 0.00 N ATOM 167 CA TYR A 11 11.220 3.006 -1.976 1.00 0.00 C ATOM 168 C TYR A 11 11.606 4.230 -2.811 1.00 0.00 C ATOM 169 O TYR A 11 12.767 4.635 -2.823 1.00 0.00 O ATOM 170 CB TYR A 11 10.789 3.469 -0.583 1.00 0.00 C ATOM 171 CG TYR A 11 11.888 4.187 0.202 1.00 0.00 C ATOM 172 CD1 TYR A 11 12.811 3.457 0.924 1.00 0.00 C ATOM 173 CD2 TYR A 11 11.958 5.565 0.189 1.00 0.00 C ATOM 174 CE1 TYR A 11 13.845 4.132 1.663 1.00 0.00 C ATOM 175 CE2 TYR A 11 12.993 6.241 0.928 1.00 0.00 C ATOM 176 CZ TYR A 11 13.885 5.491 1.629 1.00 0.00 C ATOM 177 OH TYR A 11 14.862 6.129 2.327 1.00 0.00 O ATOM 0 H TYR A 11 13.267 2.610 -1.760 1.00 0.00 H new ATOM 0 HA TYR A 11 10.426 2.480 -2.506 1.00 0.00 H new ATOM 0 HB2 TYR A 11 9.933 4.136 -0.682 1.00 0.00 H new ATOM 0 HB3 TYR A 11 10.455 2.603 -0.011 1.00 0.00 H new ATOM 0 HD1 TYR A 11 12.757 2.378 0.934 1.00 0.00 H new ATOM 0 HD2 TYR A 11 11.236 6.137 -0.376 1.00 0.00 H new ATOM 0 HE1 TYR A 11 14.573 3.572 2.232 1.00 0.00 H new ATOM 0 HE2 TYR A 11 13.059 7.319 0.926 1.00 0.00 H new ATOM 0 HH TYR A 11 14.768 7.097 2.210 1.00 0.00 H new ATOM 187 N LYS A 12 10.609 4.783 -3.486 1.00 0.00 N ATOM 188 CA LYS A 12 10.830 5.951 -4.321 1.00 0.00 C ATOM 189 C LYS A 12 9.680 6.941 -4.120 1.00 0.00 C ATOM 190 O LYS A 12 8.792 6.707 -3.301 1.00 0.00 O ATOM 191 CB LYS A 12 11.037 5.537 -5.779 1.00 0.00 C ATOM 192 CG LYS A 12 9.748 4.964 -6.375 1.00 0.00 C ATOM 193 CD LYS A 12 9.662 5.250 -7.875 1.00 0.00 C ATOM 194 CE LYS A 12 10.551 4.288 -8.667 1.00 0.00 C ATOM 195 NZ LYS A 12 9.743 3.187 -9.238 1.00 0.00 N ATOM 0 H LYS A 12 9.647 4.444 -3.472 1.00 0.00 H new ATOM 0 HA LYS A 12 11.747 6.462 -4.026 1.00 0.00 H new ATOM 0 HB2 LYS A 12 11.360 6.399 -6.363 1.00 0.00 H new ATOM 0 HB3 LYS A 12 11.832 4.794 -5.840 1.00 0.00 H new ATOM 0 HG2 LYS A 12 9.711 3.888 -6.204 1.00 0.00 H new ATOM 0 HG3 LYS A 12 8.885 5.397 -5.869 1.00 0.00 H new ATOM 0 HD2 LYS A 12 8.629 5.155 -8.209 1.00 0.00 H new ATOM 0 HD3 LYS A 12 9.967 6.278 -8.071 1.00 0.00 H new ATOM 0 HE2 LYS A 12 11.058 4.827 -9.467 1.00 0.00 H new ATOM 0 HE3 LYS A 12 11.325 3.880 -8.017 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 10.361 2.544 -9.772 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 9.279 2.662 -8.469 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 9.021 3.580 -9.874 1.00 0.00 H new ATOM 209 N THR A 13 9.734 8.024 -4.881 1.00 0.00 N ATOM 210 CA THR A 13 8.707 9.049 -4.796 1.00 0.00 C ATOM 211 C THR A 13 7.517 8.686 -5.685 1.00 0.00 C ATOM 212 O THR A 13 7.686 8.401 -6.869 1.00 0.00 O ATOM 213 CB THR A 13 9.349 10.390 -5.156 1.00 0.00 C ATOM 214 OG1 THR A 13 9.710 10.952 -3.898 1.00 0.00 O ATOM 215 CG2 THR A 13 8.340 11.385 -5.733 1.00 0.00 C ATOM 0 H THR A 13 10.472 8.214 -5.559 1.00 0.00 H new ATOM 0 HA THR A 13 8.305 9.125 -3.786 1.00 0.00 H new ATOM 0 HB THR A 13 10.151 10.227 -5.876 1.00 0.00 H new ATOM 0 HG1 THR A 13 10.135 11.824 -4.039 1.00 0.00 H new ATOM 0 HG21 THR A 13 8.847 12.320 -5.972 1.00 0.00 H new ATOM 0 HG22 THR A 13 7.898 10.971 -6.639 1.00 0.00 H new ATOM 0 HG23 THR A 13 7.556 11.574 -5.000 1.00 0.00 H new ATOM 223 N CYS A 14 6.339 8.710 -5.080 1.00 0.00 N ATOM 224 CA CYS A 14 5.120 8.388 -5.802 1.00 0.00 C ATOM 225 C CYS A 14 4.779 9.564 -6.719 1.00 0.00 C ATOM 226 O CYS A 14 4.328 10.609 -6.252 1.00 0.00 O ATOM 227 CB CYS A 14 3.969 8.054 -4.850 1.00 0.00 C ATOM 228 SG CYS A 14 4.307 6.681 -3.688 1.00 0.00 S ATOM 0 H CYS A 14 6.203 8.948 -4.097 1.00 0.00 H new ATOM 0 HA CYS A 14 5.278 7.493 -6.404 1.00 0.00 H new ATOM 0 HB2 CYS A 14 3.722 8.946 -4.274 1.00 0.00 H new ATOM 0 HB3 CYS A 14 3.089 7.802 -5.441 1.00 0.00 H new ATOM 233 N PRO A 15 5.005 9.353 -8.007 1.00 0.00 N ATOM 234 CA PRO A 15 4.978 10.483 -8.990 1.00 0.00 C ATOM 235 C PRO A 15 3.669 11.322 -9.187 1.00 0.00 C ATOM 236 O PRO A 15 2.686 11.123 -8.475 1.00 0.00 O ATOM 237 CB PRO A 15 5.445 9.798 -10.294 1.00 0.00 C ATOM 238 CG PRO A 15 5.102 8.316 -10.134 1.00 0.00 C ATOM 239 CD PRO A 15 5.302 8.040 -8.645 1.00 0.00 C ATOM 0 HA PRO A 15 5.605 11.289 -8.609 1.00 0.00 H new ATOM 0 HB2 PRO A 15 4.941 10.224 -11.161 1.00 0.00 H new ATOM 0 HB3 PRO A 15 6.515 9.937 -10.447 1.00 0.00 H new ATOM 0 HG2 PRO A 15 4.077 8.110 -10.443 1.00 0.00 H new ATOM 0 HG3 PRO A 15 5.751 7.689 -10.745 1.00 0.00 H new ATOM 0 HD2 PRO A 15 4.631 7.259 -8.288 1.00 0.00 H new ATOM 0 HD3 PRO A 15 6.318 7.710 -8.431 1.00 0.00 H new ATOM 247 N GLU A 16 3.724 12.228 -10.153 1.00 0.00 N ATOM 248 CA GLU A 16 2.584 13.078 -10.448 1.00 0.00 C ATOM 249 C GLU A 16 1.345 12.225 -10.734 1.00 0.00 C ATOM 250 O GLU A 16 1.345 11.417 -11.663 1.00 0.00 O ATOM 251 CB GLU A 16 2.886 14.015 -11.619 1.00 0.00 C ATOM 252 CG GLU A 16 3.808 15.156 -11.184 1.00 0.00 C ATOM 253 CD GLU A 16 4.125 16.083 -12.358 1.00 0.00 C ATOM 254 OE1 GLU A 16 5.040 15.728 -13.133 1.00 0.00 O ATOM 255 OE2 GLU A 16 3.445 17.127 -12.456 1.00 0.00 O ATOM 0 H GLU A 16 4.541 12.391 -10.741 1.00 0.00 H new ATOM 0 HA GLU A 16 2.382 13.697 -9.574 1.00 0.00 H new ATOM 0 HB2 GLU A 16 3.353 13.453 -12.428 1.00 0.00 H new ATOM 0 HB3 GLU A 16 1.955 14.424 -12.011 1.00 0.00 H new ATOM 0 HG2 GLU A 16 3.335 15.725 -10.384 1.00 0.00 H new ATOM 0 HG3 GLU A 16 4.734 14.746 -10.779 1.00 0.00 H new ATOM 262 N GLY A 17 0.321 12.433 -9.920 1.00 0.00 N ATOM 263 CA GLY A 17 -0.920 11.694 -10.075 1.00 0.00 C ATOM 264 C GLY A 17 -1.206 10.838 -8.839 1.00 0.00 C ATOM 265 O GLY A 17 -2.354 10.718 -8.414 1.00 0.00 O ATOM 0 H GLY A 17 0.325 13.103 -9.151 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -1.743 12.389 -10.239 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -0.860 11.057 -10.957 1.00 0.00 H new ATOM 269 N LYS A 18 -0.141 10.266 -8.296 1.00 0.00 N ATOM 270 CA LYS A 18 -0.263 9.425 -7.117 1.00 0.00 C ATOM 271 C LYS A 18 0.674 9.946 -6.025 1.00 0.00 C ATOM 272 O LYS A 18 1.886 9.750 -6.097 1.00 0.00 O ATOM 273 CB LYS A 18 -0.029 7.958 -7.479 1.00 0.00 C ATOM 274 CG LYS A 18 1.230 7.798 -8.335 1.00 0.00 C ATOM 275 CD LYS A 18 0.887 7.827 -9.825 1.00 0.00 C ATOM 276 CE LYS A 18 0.549 6.426 -10.338 1.00 0.00 C ATOM 277 NZ LYS A 18 -0.176 6.508 -11.626 1.00 0.00 N ATOM 0 H LYS A 18 0.810 10.368 -8.651 1.00 0.00 H new ATOM 0 HA LYS A 18 -1.276 9.473 -6.718 1.00 0.00 H new ATOM 0 HB2 LYS A 18 0.068 7.366 -6.569 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -0.893 7.571 -8.020 1.00 0.00 H new ATOM 0 HG2 LYS A 18 1.935 8.597 -8.105 1.00 0.00 H new ATOM 0 HG3 LYS A 18 1.724 6.858 -8.090 1.00 0.00 H new ATOM 0 HD2 LYS A 18 0.041 8.494 -9.994 1.00 0.00 H new ATOM 0 HD3 LYS A 18 1.729 8.231 -10.388 1.00 0.00 H new ATOM 0 HE2 LYS A 18 1.464 5.848 -10.465 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -0.061 5.900 -9.603 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -0.398 5.549 -11.961 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -1.059 7.042 -11.494 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 0.419 6.991 -12.329 1.00 0.00 H new ATOM 291 N ASN A 19 0.076 10.600 -5.040 1.00 0.00 N ATOM 292 CA ASN A 19 0.843 11.150 -3.934 1.00 0.00 C ATOM 293 C ASN A 19 0.403 10.480 -2.631 1.00 0.00 C ATOM 294 O ASN A 19 0.621 11.019 -1.547 1.00 0.00 O ATOM 295 CB ASN A 19 0.605 12.655 -3.795 1.00 0.00 C ATOM 296 CG ASN A 19 1.831 13.351 -3.203 1.00 0.00 C ATOM 297 OD1 ASN A 19 2.871 12.752 -2.982 1.00 0.00 O ATOM 298 ND2 ASN A 19 1.653 14.647 -2.958 1.00 0.00 N ATOM 0 H ASN A 19 -0.930 10.762 -4.984 1.00 0.00 H new ATOM 0 HA ASN A 19 1.899 10.968 -4.132 1.00 0.00 H new ATOM 0 HB2 ASN A 19 0.376 13.082 -4.771 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -0.261 12.833 -3.158 1.00 0.00 H new ATOM 0 HD21 ASN A 19 2.413 15.200 -2.562 1.00 0.00 H new ATOM 0 HD22 ASN A 19 0.757 15.087 -3.167 1.00 0.00 H new ATOM 305 N LEU A 20 -0.209 9.314 -2.780 1.00 0.00 N ATOM 306 CA LEU A 20 -0.681 8.564 -1.628 1.00 0.00 C ATOM 307 C LEU A 20 -0.146 7.132 -1.703 1.00 0.00 C ATOM 308 O LEU A 20 -0.019 6.570 -2.789 1.00 0.00 O ATOM 309 CB LEU A 20 -2.205 8.647 -1.523 1.00 0.00 C ATOM 310 CG LEU A 20 -2.783 10.034 -1.232 1.00 0.00 C ATOM 311 CD1 LEU A 20 -4.312 10.009 -1.269 1.00 0.00 C ATOM 312 CD2 LEU A 20 -2.251 10.583 0.094 1.00 0.00 C ATOM 0 H LEU A 20 -0.389 8.870 -3.681 1.00 0.00 H new ATOM 0 HA LEU A 20 -0.297 9.000 -0.706 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -2.634 8.285 -2.457 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -2.533 7.966 -0.737 1.00 0.00 H new ATOM 0 HG LEU A 20 -2.452 10.713 -2.018 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -4.697 11.007 -1.059 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -4.647 9.691 -2.256 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -4.683 9.311 -0.518 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -2.677 11.569 0.277 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -2.531 9.911 0.905 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -1.165 10.660 0.046 1.00 0.00 H new ATOM 324 N CYS A 21 0.152 6.584 -0.534 1.00 0.00 N ATOM 325 CA CYS A 21 0.669 5.229 -0.453 1.00 0.00 C ATOM 326 C CYS A 21 -0.366 4.361 0.266 1.00 0.00 C ATOM 327 O CYS A 21 -0.990 4.803 1.230 1.00 0.00 O ATOM 328 CB CYS A 21 2.032 5.184 0.241 1.00 0.00 C ATOM 329 SG CYS A 21 3.166 6.550 -0.207 1.00 0.00 S ATOM 0 H CYS A 21 0.045 7.054 0.365 1.00 0.00 H new ATOM 0 HA CYS A 21 0.833 4.840 -1.458 1.00 0.00 H new ATOM 0 HB2 CYS A 21 1.876 5.199 1.320 1.00 0.00 H new ATOM 0 HB3 CYS A 21 2.515 4.236 0.002 1.00 0.00 H new ATOM 334 N TYR A 22 -0.517 3.142 -0.231 1.00 0.00 N ATOM 335 CA TYR A 22 -1.465 2.209 0.354 1.00 0.00 C ATOM 336 C TYR A 22 -0.861 0.807 0.459 1.00 0.00 C ATOM 337 O TYR A 22 0.147 0.511 -0.182 1.00 0.00 O ATOM 338 CB TYR A 22 -2.658 2.166 -0.604 1.00 0.00 C ATOM 339 CG TYR A 22 -2.398 1.375 -1.887 1.00 0.00 C ATOM 340 CD1 TYR A 22 -2.256 0.003 -1.836 1.00 0.00 C ATOM 341 CD2 TYR A 22 -2.305 2.033 -3.097 1.00 0.00 C ATOM 342 CE1 TYR A 22 -2.012 -0.741 -3.044 1.00 0.00 C ATOM 343 CE2 TYR A 22 -2.060 1.289 -4.304 1.00 0.00 C ATOM 344 CZ TYR A 22 -1.925 -0.062 -4.219 1.00 0.00 C ATOM 345 OH TYR A 22 -1.694 -0.764 -5.360 1.00 0.00 O ATOM 0 H TYR A 22 0.001 2.779 -1.031 1.00 0.00 H new ATOM 0 HA TYR A 22 -1.745 2.525 1.359 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -3.511 1.728 -0.086 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -2.935 3.186 -0.868 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -2.328 -0.512 -0.890 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -2.416 3.106 -3.138 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -1.900 -1.815 -3.018 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -1.985 1.792 -5.257 1.00 0.00 H new ATOM 0 HH TYR A 22 -1.658 -0.148 -6.121 1.00 0.00 H new ATOM 355 N LYS A 23 -1.502 -0.019 1.273 1.00 0.00 N ATOM 356 CA LYS A 23 -1.040 -1.383 1.470 1.00 0.00 C ATOM 357 C LYS A 23 -2.246 -2.298 1.689 1.00 0.00 C ATOM 358 O LYS A 23 -2.965 -2.159 2.676 1.00 0.00 O ATOM 359 CB LYS A 23 -0.011 -1.441 2.601 1.00 0.00 C ATOM 360 CG LYS A 23 -0.467 -0.608 3.800 1.00 0.00 C ATOM 361 CD LYS A 23 0.217 0.761 3.808 1.00 0.00 C ATOM 362 CE LYS A 23 0.696 1.127 5.214 1.00 0.00 C ATOM 363 NZ LYS A 23 -0.406 1.733 5.995 1.00 0.00 N ATOM 0 H LYS A 23 -2.337 0.230 1.804 1.00 0.00 H new ATOM 0 HA LYS A 23 -0.523 -1.743 0.580 1.00 0.00 H new ATOM 0 HB2 LYS A 23 0.139 -2.476 2.909 1.00 0.00 H new ATOM 0 HB3 LYS A 23 0.950 -1.073 2.242 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -1.549 -0.478 3.767 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -0.238 -1.138 4.724 1.00 0.00 H new ATOM 0 HD2 LYS A 23 1.064 0.752 3.122 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -0.477 1.520 3.447 1.00 0.00 H new ATOM 0 HE2 LYS A 23 1.063 0.236 5.723 1.00 0.00 H new ATOM 0 HE3 LYS A 23 1.531 1.825 5.150 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -0.079 1.929 6.963 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -0.704 2.621 5.544 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -1.211 1.075 6.028 1.00 0.00 H new ATOM 377 N MET A 24 -2.432 -3.215 0.749 1.00 0.00 N ATOM 378 CA MET A 24 -3.538 -4.153 0.826 1.00 0.00 C ATOM 379 C MET A 24 -3.143 -5.402 1.617 1.00 0.00 C ATOM 380 O MET A 24 -2.099 -5.999 1.361 1.00 0.00 O ATOM 381 CB MET A 24 -3.965 -4.556 -0.586 1.00 0.00 C ATOM 382 CG MET A 24 -4.955 -3.544 -1.169 1.00 0.00 C ATOM 383 SD MET A 24 -4.256 -2.773 -2.620 1.00 0.00 S ATOM 384 CE MET A 24 -5.126 -1.215 -2.590 1.00 0.00 C ATOM 0 H MET A 24 -1.834 -3.327 -0.070 1.00 0.00 H new ATOM 0 HA MET A 24 -4.367 -3.667 1.340 1.00 0.00 H new ATOM 0 HB2 MET A 24 -3.088 -4.624 -1.230 1.00 0.00 H new ATOM 0 HB3 MET A 24 -4.422 -5.545 -0.563 1.00 0.00 H new ATOM 0 HG2 MET A 24 -5.889 -4.043 -1.427 1.00 0.00 H new ATOM 0 HG3 MET A 24 -5.194 -2.786 -0.423 1.00 0.00 H new ATOM 0 HE1 MET A 24 -4.424 -0.403 -2.778 1.00 0.00 H new ATOM 0 HE2 MET A 24 -5.897 -1.214 -3.360 1.00 0.00 H new ATOM 0 HE3 MET A 24 -5.589 -1.076 -1.613 1.00 0.00 H new ATOM 394 N PHE A 25 -4.001 -5.761 2.562 1.00 0.00 N ATOM 395 CA PHE A 25 -3.754 -6.928 3.391 1.00 0.00 C ATOM 396 C PHE A 25 -4.840 -7.986 3.184 1.00 0.00 C ATOM 397 O PHE A 25 -6.011 -7.745 3.472 1.00 0.00 O ATOM 398 CB PHE A 25 -3.789 -6.458 4.847 1.00 0.00 C ATOM 399 CG PHE A 25 -2.753 -5.381 5.177 1.00 0.00 C ATOM 400 CD1 PHE A 25 -2.946 -4.102 4.761 1.00 0.00 C ATOM 401 CD2 PHE A 25 -1.639 -5.705 5.888 1.00 0.00 C ATOM 402 CE1 PHE A 25 -1.985 -3.102 5.067 1.00 0.00 C ATOM 403 CE2 PHE A 25 -0.678 -4.705 6.195 1.00 0.00 C ATOM 404 CZ PHE A 25 -0.871 -3.425 5.778 1.00 0.00 C ATOM 0 H PHE A 25 -4.867 -5.264 2.771 1.00 0.00 H new ATOM 0 HA PHE A 25 -2.794 -7.374 3.130 1.00 0.00 H new ATOM 0 HB2 PHE A 25 -4.784 -6.072 5.070 1.00 0.00 H new ATOM 0 HB3 PHE A 25 -3.627 -7.316 5.499 1.00 0.00 H new ATOM 0 HD1 PHE A 25 -3.831 -3.846 4.197 1.00 0.00 H new ATOM 0 HD2 PHE A 25 -1.486 -6.722 6.219 1.00 0.00 H new ATOM 0 HE1 PHE A 25 -2.139 -2.086 4.735 1.00 0.00 H new ATOM 0 HE2 PHE A 25 0.206 -4.961 6.760 1.00 0.00 H new ATOM 0 HZ PHE A 25 -0.140 -2.665 6.011 1.00 0.00 H new ATOM 414 N MET A 26 -4.412 -9.137 2.685 1.00 0.00 N ATOM 415 CA MET A 26 -5.333 -10.233 2.436 1.00 0.00 C ATOM 416 C MET A 26 -5.518 -11.090 3.690 1.00 0.00 C ATOM 417 O MET A 26 -4.645 -11.126 4.556 1.00 0.00 O ATOM 418 CB MET A 26 -4.796 -11.103 1.297 1.00 0.00 C ATOM 419 CG MET A 26 -5.917 -11.500 0.335 1.00 0.00 C ATOM 420 SD MET A 26 -6.234 -13.253 0.458 1.00 0.00 S ATOM 421 CE MET A 26 -7.130 -13.513 -1.064 1.00 0.00 C ATOM 0 H MET A 26 -3.440 -9.334 2.447 1.00 0.00 H new ATOM 0 HA MET A 26 -6.300 -9.814 2.160 1.00 0.00 H new ATOM 0 HB2 MET A 26 -4.022 -10.561 0.755 1.00 0.00 H new ATOM 0 HB3 MET A 26 -4.330 -11.999 1.707 1.00 0.00 H new ATOM 0 HG2 MET A 26 -6.823 -10.941 0.569 1.00 0.00 H new ATOM 0 HG3 MET A 26 -5.638 -11.243 -0.687 1.00 0.00 H new ATOM 0 HE1 MET A 26 -7.407 -14.564 -1.148 1.00 0.00 H new ATOM 0 HE2 MET A 26 -8.031 -12.899 -1.065 1.00 0.00 H new ATOM 0 HE3 MET A 26 -6.500 -13.235 -1.909 1.00 0.00 H new ATOM 431 N MET A 27 -6.659 -11.759 3.748 1.00 0.00 N ATOM 432 CA MET A 27 -6.971 -12.614 4.881 1.00 0.00 C ATOM 433 C MET A 27 -7.003 -11.809 6.181 1.00 0.00 C ATOM 434 O MET A 27 -8.073 -11.553 6.731 1.00 0.00 O ATOM 435 CB MET A 27 -5.918 -13.719 4.991 1.00 0.00 C ATOM 436 CG MET A 27 -5.883 -14.571 3.720 1.00 0.00 C ATOM 437 SD MET A 27 -4.206 -14.716 3.128 1.00 0.00 S ATOM 438 CE MET A 27 -4.281 -16.334 2.379 1.00 0.00 C ATOM 0 H MET A 27 -7.380 -11.727 3.028 1.00 0.00 H new ATOM 0 HA MET A 27 -7.956 -13.053 4.722 1.00 0.00 H new ATOM 0 HB2 MET A 27 -4.937 -13.276 5.163 1.00 0.00 H new ATOM 0 HB3 MET A 27 -6.138 -14.351 5.851 1.00 0.00 H new ATOM 0 HG2 MET A 27 -6.292 -15.560 3.924 1.00 0.00 H new ATOM 0 HG3 MET A 27 -6.511 -14.119 2.952 1.00 0.00 H new ATOM 0 HE1 MET A 27 -3.308 -16.585 1.956 1.00 0.00 H new ATOM 0 HE2 MET A 27 -4.549 -17.073 3.134 1.00 0.00 H new ATOM 0 HE3 MET A 27 -5.031 -16.335 1.588 1.00 0.00 H new ATOM 448 N SER A 28 -5.817 -11.431 6.637 1.00 0.00 N ATOM 449 CA SER A 28 -5.696 -10.660 7.862 1.00 0.00 C ATOM 450 C SER A 28 -4.597 -9.606 7.712 1.00 0.00 C ATOM 451 O SER A 28 -3.635 -9.809 6.972 1.00 0.00 O ATOM 452 CB SER A 28 -5.400 -11.568 9.057 1.00 0.00 C ATOM 453 OG SER A 28 -6.554 -12.291 9.477 1.00 0.00 O ATOM 0 H SER A 28 -4.931 -11.645 6.179 1.00 0.00 H new ATOM 0 HA SER A 28 -6.647 -10.160 8.046 1.00 0.00 H new ATOM 0 HB2 SER A 28 -4.609 -12.270 8.792 1.00 0.00 H new ATOM 0 HB3 SER A 28 -5.028 -10.966 9.886 1.00 0.00 H new ATOM 0 HG SER A 28 -6.323 -12.860 10.241 1.00 0.00 H new ATOM 459 N ASP A 29 -4.778 -8.503 8.423 1.00 0.00 N ATOM 460 CA ASP A 29 -3.813 -7.417 8.377 1.00 0.00 C ATOM 461 C ASP A 29 -2.902 -7.498 9.603 1.00 0.00 C ATOM 462 O ASP A 29 -1.798 -6.957 9.597 1.00 0.00 O ATOM 463 CB ASP A 29 -4.515 -6.057 8.398 1.00 0.00 C ATOM 464 CG ASP A 29 -5.933 -6.069 8.973 1.00 0.00 C ATOM 465 OD1 ASP A 29 -6.832 -6.555 8.254 1.00 0.00 O ATOM 466 OD2 ASP A 29 -6.085 -5.594 10.119 1.00 0.00 O ATOM 0 H ASP A 29 -5.578 -8.338 9.034 1.00 0.00 H new ATOM 0 HA ASP A 29 -3.239 -7.513 7.455 1.00 0.00 H new ATOM 0 HB2 ASP A 29 -3.909 -5.362 8.979 1.00 0.00 H new ATOM 0 HB3 ASP A 29 -4.555 -5.670 7.380 1.00 0.00 H new ATOM 471 N LEU A 30 -3.399 -8.179 10.626 1.00 0.00 N ATOM 472 CA LEU A 30 -2.642 -8.339 11.856 1.00 0.00 C ATOM 473 C LEU A 30 -1.191 -8.686 11.517 1.00 0.00 C ATOM 474 O LEU A 30 -0.282 -8.396 12.294 1.00 0.00 O ATOM 475 CB LEU A 30 -3.320 -9.358 12.774 1.00 0.00 C ATOM 476 CG LEU A 30 -4.517 -8.845 13.578 1.00 0.00 C ATOM 477 CD1 LEU A 30 -5.302 -10.005 14.193 1.00 0.00 C ATOM 478 CD2 LEU A 30 -4.073 -7.829 14.633 1.00 0.00 C ATOM 0 H LEU A 30 -4.316 -8.626 10.628 1.00 0.00 H new ATOM 0 HA LEU A 30 -2.623 -7.404 12.415 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -3.650 -10.201 12.167 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -2.575 -9.740 13.472 1.00 0.00 H new ATOM 0 HG LEU A 30 -5.191 -8.327 12.896 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -6.147 -9.613 14.759 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -5.668 -10.658 13.400 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -4.651 -10.572 14.859 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -4.942 -7.480 15.190 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -3.368 -8.300 15.318 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -3.592 -6.982 14.143 1.00 0.00 H new ATOM 490 N THR A 31 -1.020 -9.302 10.357 1.00 0.00 N ATOM 491 CA THR A 31 0.305 -9.693 9.905 1.00 0.00 C ATOM 492 C THR A 31 0.761 -8.795 8.752 1.00 0.00 C ATOM 493 O THR A 31 0.066 -7.850 8.384 1.00 0.00 O ATOM 494 CB THR A 31 0.262 -11.177 9.539 1.00 0.00 C ATOM 495 OG1 THR A 31 -0.592 -11.228 8.398 1.00 0.00 O ATOM 496 CG2 THR A 31 -0.469 -12.018 10.588 1.00 0.00 C ATOM 0 H THR A 31 -1.777 -9.540 9.716 1.00 0.00 H new ATOM 0 HA THR A 31 1.047 -9.560 10.693 1.00 0.00 H new ATOM 0 HB THR A 31 1.279 -11.551 9.418 1.00 0.00 H new ATOM 0 HG1 THR A 31 -0.675 -12.155 8.092 1.00 0.00 H new ATOM 0 HG21 THR A 31 -0.471 -13.063 10.279 1.00 0.00 H new ATOM 0 HG22 THR A 31 0.039 -11.924 11.548 1.00 0.00 H new ATOM 0 HG23 THR A 31 -1.496 -11.667 10.685 1.00 0.00 H new ATOM 504 N ILE A 32 1.928 -9.123 8.217 1.00 0.00 N ATOM 505 CA ILE A 32 2.486 -8.357 7.114 1.00 0.00 C ATOM 506 C ILE A 32 1.567 -8.482 5.897 1.00 0.00 C ATOM 507 O ILE A 32 0.959 -9.529 5.677 1.00 0.00 O ATOM 508 CB ILE A 32 3.929 -8.786 6.841 1.00 0.00 C ATOM 509 CG1 ILE A 32 4.919 -7.749 7.376 1.00 0.00 C ATOM 510 CG2 ILE A 32 4.145 -9.070 5.353 1.00 0.00 C ATOM 511 CD1 ILE A 32 5.544 -8.216 8.692 1.00 0.00 C ATOM 0 H ILE A 32 2.502 -9.907 8.526 1.00 0.00 H new ATOM 0 HA ILE A 32 2.535 -7.299 7.370 1.00 0.00 H new ATOM 0 HB ILE A 32 4.116 -9.717 7.376 1.00 0.00 H new ATOM 0 HG12 ILE A 32 5.703 -7.575 6.639 1.00 0.00 H new ATOM 0 HG13 ILE A 32 4.408 -6.798 7.529 1.00 0.00 H new ATOM 0 HG21 ILE A 32 5.179 -9.373 5.187 1.00 0.00 H new ATOM 0 HG22 ILE A 32 3.477 -9.870 5.035 1.00 0.00 H new ATOM 0 HG23 ILE A 32 3.934 -8.170 4.776 1.00 0.00 H new ATOM 0 HD11 ILE A 32 6.244 -7.461 9.051 1.00 0.00 H new ATOM 0 HD12 ILE A 32 4.760 -8.366 9.434 1.00 0.00 H new ATOM 0 HD13 ILE A 32 6.074 -9.154 8.530 1.00 0.00 H new ATOM 523 N PRO A 33 1.494 -7.398 5.138 1.00 0.00 N ATOM 524 CA PRO A 33 0.563 -7.340 3.966 1.00 0.00 C ATOM 525 C PRO A 33 0.787 -8.286 2.736 1.00 0.00 C ATOM 526 O PRO A 33 1.593 -9.212 2.799 1.00 0.00 O ATOM 527 CB PRO A 33 0.612 -5.844 3.579 1.00 0.00 C ATOM 528 CG PRO A 33 1.978 -5.336 4.046 1.00 0.00 C ATOM 529 CD PRO A 33 2.269 -6.144 5.309 1.00 0.00 C ATOM 0 HA PRO A 33 -0.405 -7.736 4.273 1.00 0.00 H new ATOM 0 HB2 PRO A 33 0.494 -5.715 2.503 1.00 0.00 H new ATOM 0 HB3 PRO A 33 -0.196 -5.290 4.057 1.00 0.00 H new ATOM 0 HG2 PRO A 33 2.743 -5.496 3.286 1.00 0.00 H new ATOM 0 HG3 PRO A 33 1.955 -4.266 4.255 1.00 0.00 H new ATOM 0 HD2 PRO A 33 3.335 -6.348 5.413 1.00 0.00 H new ATOM 0 HD3 PRO A 33 1.959 -5.605 6.204 1.00 0.00 H new ATOM 537 N VAL A 34 0.053 -8.000 1.669 1.00 0.00 N ATOM 538 CA VAL A 34 0.156 -8.794 0.457 1.00 0.00 C ATOM 539 C VAL A 34 0.715 -7.924 -0.671 1.00 0.00 C ATOM 540 O VAL A 34 1.567 -8.368 -1.438 1.00 0.00 O ATOM 541 CB VAL A 34 -1.202 -9.411 0.118 1.00 0.00 C ATOM 542 CG1 VAL A 34 -1.477 -10.642 0.985 1.00 0.00 C ATOM 543 CG2 VAL A 34 -2.324 -8.380 0.258 1.00 0.00 C ATOM 0 H VAL A 34 -0.614 -7.230 1.620 1.00 0.00 H new ATOM 0 HA VAL A 34 0.848 -9.624 0.602 1.00 0.00 H new ATOM 0 HB VAL A 34 -1.172 -9.734 -0.923 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -2.449 -11.061 0.724 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -0.702 -11.389 0.813 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -1.477 -10.354 2.036 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -3.278 -8.845 0.011 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -2.354 -8.012 1.284 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -2.140 -7.547 -0.421 1.00 0.00 H new ATOM 553 N LYS A 35 0.212 -6.699 -0.735 1.00 0.00 N ATOM 554 CA LYS A 35 0.650 -5.762 -1.756 1.00 0.00 C ATOM 555 C LYS A 35 0.593 -4.340 -1.195 1.00 0.00 C ATOM 556 O LYS A 35 -0.119 -4.079 -0.226 1.00 0.00 O ATOM 557 CB LYS A 35 -0.161 -5.950 -3.039 1.00 0.00 C ATOM 558 CG LYS A 35 0.145 -7.302 -3.688 1.00 0.00 C ATOM 559 CD LYS A 35 -0.315 -7.325 -5.148 1.00 0.00 C ATOM 560 CE LYS A 35 -1.201 -8.542 -5.423 1.00 0.00 C ATOM 561 NZ LYS A 35 -2.630 -8.162 -5.381 1.00 0.00 N ATOM 0 H LYS A 35 -0.495 -6.334 -0.096 1.00 0.00 H new ATOM 0 HA LYS A 35 1.687 -5.955 -2.031 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -1.225 -5.883 -2.814 1.00 0.00 H new ATOM 0 HB3 LYS A 35 0.068 -5.146 -3.739 1.00 0.00 H new ATOM 0 HG2 LYS A 35 1.216 -7.500 -3.637 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -0.353 -8.097 -3.133 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -0.865 -6.411 -5.375 1.00 0.00 H new ATOM 0 HD3 LYS A 35 0.553 -7.346 -5.807 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -0.959 -8.962 -6.399 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -1.003 -9.318 -4.684 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -3.218 -8.999 -5.570 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -2.861 -7.782 -4.441 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -2.818 -7.437 -6.103 1.00 0.00 H new ATOM 575 N ARG A 36 1.353 -3.458 -1.827 1.00 0.00 N ATOM 576 CA ARG A 36 1.398 -2.069 -1.404 1.00 0.00 C ATOM 577 C ARG A 36 2.048 -1.205 -2.486 1.00 0.00 C ATOM 578 O ARG A 36 3.089 -1.567 -3.033 1.00 0.00 O ATOM 579 CB ARG A 36 2.182 -1.916 -0.100 1.00 0.00 C ATOM 580 CG ARG A 36 3.596 -2.484 -0.240 1.00 0.00 C ATOM 581 CD ARG A 36 3.924 -3.431 0.916 1.00 0.00 C ATOM 582 NE ARG A 36 3.744 -4.836 0.486 1.00 0.00 N ATOM 583 CZ ARG A 36 4.182 -5.896 1.180 1.00 0.00 C ATOM 584 NH1 ARG A 36 4.828 -5.716 2.339 1.00 0.00 N ATOM 585 NH2 ARG A 36 3.973 -7.134 0.712 1.00 0.00 N ATOM 0 H ARG A 36 1.943 -3.679 -2.629 1.00 0.00 H new ATOM 0 HA ARG A 36 0.372 -1.739 -1.239 1.00 0.00 H new ATOM 0 HB2 ARG A 36 2.235 -0.863 0.175 1.00 0.00 H new ATOM 0 HB3 ARG A 36 1.658 -2.430 0.706 1.00 0.00 H new ATOM 0 HG2 ARG A 36 3.686 -3.016 -1.187 1.00 0.00 H new ATOM 0 HG3 ARG A 36 4.319 -1.668 -0.263 1.00 0.00 H new ATOM 0 HD2 ARG A 36 4.950 -3.272 1.247 1.00 0.00 H new ATOM 0 HD3 ARG A 36 3.278 -3.217 1.767 1.00 0.00 H new ATOM 0 HE ARG A 36 3.256 -5.008 -0.393 1.00 0.00 H new ATOM 0 HH11 ARG A 36 4.987 -4.773 2.693 1.00 0.00 H new ATOM 0 HH12 ARG A 36 5.161 -6.522 2.868 1.00 0.00 H new ATOM 0 HH21 ARG A 36 3.481 -7.269 -0.171 1.00 0.00 H new ATOM 0 HH22 ARG A 36 4.306 -7.941 1.239 1.00 0.00 H new ATOM 599 N GLY A 37 1.407 -0.079 -2.763 1.00 0.00 N ATOM 600 CA GLY A 37 1.910 0.840 -3.770 1.00 0.00 C ATOM 601 C GLY A 37 1.408 2.262 -3.515 1.00 0.00 C ATOM 602 O GLY A 37 1.107 2.624 -2.378 1.00 0.00 O ATOM 0 H GLY A 37 0.544 0.218 -2.308 1.00 0.00 H new ATOM 0 HA2 GLY A 37 3.000 0.829 -3.765 1.00 0.00 H new ATOM 0 HA3 GLY A 37 1.592 0.510 -4.759 1.00 0.00 H new ATOM 606 N CYS A 38 1.331 3.031 -4.592 1.00 0.00 N ATOM 607 CA CYS A 38 0.870 4.406 -4.498 1.00 0.00 C ATOM 608 C CYS A 38 -0.500 4.499 -5.172 1.00 0.00 C ATOM 609 O CYS A 38 -0.897 3.597 -5.909 1.00 0.00 O ATOM 610 CB CYS A 38 1.875 5.383 -5.111 1.00 0.00 C ATOM 611 SG CYS A 38 3.629 5.004 -4.754 1.00 0.00 S ATOM 0 H CYS A 38 1.580 2.728 -5.534 1.00 0.00 H new ATOM 0 HA CYS A 38 0.779 4.691 -3.450 1.00 0.00 H new ATOM 0 HB2 CYS A 38 1.734 5.397 -6.192 1.00 0.00 H new ATOM 0 HB3 CYS A 38 1.653 6.386 -4.747 1.00 0.00 H new ATOM 616 N ILE A 39 -1.186 5.600 -4.896 1.00 0.00 N ATOM 617 CA ILE A 39 -2.504 5.822 -5.467 1.00 0.00 C ATOM 618 C ILE A 39 -2.882 7.295 -5.304 1.00 0.00 C ATOM 619 O ILE A 39 -2.151 8.063 -4.681 1.00 0.00 O ATOM 620 CB ILE A 39 -3.522 4.856 -4.859 1.00 0.00 C ATOM 621 CG1 ILE A 39 -4.781 4.769 -5.723 1.00 0.00 C ATOM 622 CG2 ILE A 39 -3.844 5.236 -3.412 1.00 0.00 C ATOM 623 CD1 ILE A 39 -5.325 3.339 -5.759 1.00 0.00 C ATOM 0 H ILE A 39 -0.854 6.347 -4.285 1.00 0.00 H new ATOM 0 HA ILE A 39 -2.497 5.609 -6.536 1.00 0.00 H new ATOM 0 HB ILE A 39 -3.077 3.861 -4.839 1.00 0.00 H new ATOM 0 HG12 ILE A 39 -5.543 5.442 -5.330 1.00 0.00 H new ATOM 0 HG13 ILE A 39 -4.555 5.101 -6.736 1.00 0.00 H new ATOM 0 HG21 ILE A 39 -4.570 4.533 -3.004 1.00 0.00 H new ATOM 0 HG22 ILE A 39 -2.932 5.203 -2.816 1.00 0.00 H new ATOM 0 HG23 ILE A 39 -4.259 6.243 -3.384 1.00 0.00 H new ATOM 0 HD11 ILE A 39 -6.220 3.306 -6.380 1.00 0.00 H new ATOM 0 HD12 ILE A 39 -4.569 2.673 -6.175 1.00 0.00 H new ATOM 0 HD13 ILE A 39 -5.573 3.019 -4.747 1.00 0.00 H new ATOM 635 N ASP A 40 -4.025 7.646 -5.875 1.00 0.00 N ATOM 636 CA ASP A 40 -4.509 9.015 -5.802 1.00 0.00 C ATOM 637 C ASP A 40 -5.693 9.080 -4.835 1.00 0.00 C ATOM 638 O ASP A 40 -5.808 10.023 -4.051 1.00 0.00 O ATOM 639 CB ASP A 40 -4.989 9.503 -7.170 1.00 0.00 C ATOM 640 CG ASP A 40 -6.152 8.709 -7.769 1.00 0.00 C ATOM 641 OD1 ASP A 40 -5.929 7.516 -8.068 1.00 0.00 O ATOM 642 OD2 ASP A 40 -7.236 9.312 -7.915 1.00 0.00 O ATOM 0 H ASP A 40 -4.630 7.007 -6.390 1.00 0.00 H new ATOM 0 HA ASP A 40 -3.688 9.646 -5.462 1.00 0.00 H new ATOM 0 HB2 ASP A 40 -5.289 10.547 -7.082 1.00 0.00 H new ATOM 0 HB3 ASP A 40 -4.150 9.470 -7.865 1.00 0.00 H new ATOM 647 N VAL A 41 -6.543 8.068 -4.920 1.00 0.00 N ATOM 648 CA VAL A 41 -7.714 7.999 -4.062 1.00 0.00 C ATOM 649 C VAL A 41 -7.855 6.579 -3.512 1.00 0.00 C ATOM 650 O VAL A 41 -7.679 5.606 -4.243 1.00 0.00 O ATOM 651 CB VAL A 41 -8.952 8.469 -4.827 1.00 0.00 C ATOM 652 CG1 VAL A 41 -9.379 7.433 -5.869 1.00 0.00 C ATOM 653 CG2 VAL A 41 -10.101 8.789 -3.869 1.00 0.00 C ATOM 0 H VAL A 41 -6.444 7.288 -5.570 1.00 0.00 H new ATOM 0 HA VAL A 41 -7.602 8.668 -3.209 1.00 0.00 H new ATOM 0 HB VAL A 41 -8.691 9.387 -5.354 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -10.261 7.792 -6.399 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -8.568 7.276 -6.580 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -9.612 6.492 -5.372 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -10.969 9.121 -4.439 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -10.360 7.896 -3.301 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -9.794 9.579 -3.183 1.00 0.00 H new ATOM 663 N CYS A 42 -8.169 6.505 -2.227 1.00 0.00 N ATOM 664 CA CYS A 42 -8.335 5.218 -1.570 1.00 0.00 C ATOM 665 C CYS A 42 -9.529 4.504 -2.208 1.00 0.00 C ATOM 666 O CYS A 42 -10.663 4.967 -2.101 1.00 0.00 O ATOM 667 CB CYS A 42 -8.505 5.373 -0.057 1.00 0.00 C ATOM 668 SG CYS A 42 -8.117 3.874 0.916 1.00 0.00 S ATOM 0 H CYS A 42 -8.313 7.314 -1.623 1.00 0.00 H new ATOM 0 HA CYS A 42 -7.436 4.617 -1.709 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -7.865 6.187 0.285 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -9.534 5.668 0.151 1.00 0.00 H new ATOM 673 N PRO A 43 -9.232 3.389 -2.856 1.00 0.00 N ATOM 674 CA PRO A 43 -10.309 2.469 -3.344 1.00 0.00 C ATOM 675 C PRO A 43 -11.264 1.765 -2.320 1.00 0.00 C ATOM 676 O PRO A 43 -11.320 2.147 -1.153 1.00 0.00 O ATOM 677 CB PRO A 43 -9.518 1.461 -4.208 1.00 0.00 C ATOM 678 CG PRO A 43 -8.154 2.105 -4.459 1.00 0.00 C ATOM 679 CD PRO A 43 -7.879 2.914 -3.193 1.00 0.00 C ATOM 0 HA PRO A 43 -11.066 3.063 -3.856 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -9.410 0.506 -3.694 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -10.035 1.261 -5.147 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -7.383 1.352 -4.625 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -8.172 2.743 -5.343 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -7.448 2.303 -2.400 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -7.187 3.737 -3.373 1.00 0.00 H new ATOM 687 N LYS A 44 -11.974 0.761 -2.816 1.00 0.00 N ATOM 688 CA LYS A 44 -12.901 0.016 -1.981 1.00 0.00 C ATOM 689 C LYS A 44 -12.113 -0.909 -1.051 1.00 0.00 C ATOM 690 O LYS A 44 -10.884 -0.871 -1.027 1.00 0.00 O ATOM 691 CB LYS A 44 -13.932 -0.715 -2.845 1.00 0.00 C ATOM 692 CG LYS A 44 -15.122 0.193 -3.163 1.00 0.00 C ATOM 693 CD LYS A 44 -15.728 -0.154 -4.524 1.00 0.00 C ATOM 694 CE LYS A 44 -15.003 0.585 -5.651 1.00 0.00 C ATOM 695 NZ LYS A 44 -15.700 1.849 -5.974 1.00 0.00 N ATOM 0 H LYS A 44 -11.926 0.447 -3.785 1.00 0.00 H new ATOM 0 HA LYS A 44 -13.473 0.695 -1.348 1.00 0.00 H new ATOM 0 HB2 LYS A 44 -13.465 -1.047 -3.772 1.00 0.00 H new ATOM 0 HB3 LYS A 44 -14.280 -1.608 -2.326 1.00 0.00 H new ATOM 0 HG2 LYS A 44 -15.880 0.090 -2.387 1.00 0.00 H new ATOM 0 HG3 LYS A 44 -14.801 1.235 -3.159 1.00 0.00 H new ATOM 0 HD2 LYS A 44 -15.666 -1.229 -4.690 1.00 0.00 H new ATOM 0 HD3 LYS A 44 -16.786 0.109 -4.533 1.00 0.00 H new ATOM 0 HE2 LYS A 44 -13.975 0.795 -5.354 1.00 0.00 H new ATOM 0 HE3 LYS A 44 -14.956 -0.048 -6.537 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 -15.195 2.338 -6.741 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 -16.673 1.641 -6.278 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 -15.723 2.458 -5.131 1.00 0.00 H new ATOM 709 N ASN A 45 -12.854 -1.718 -0.306 1.00 0.00 N ATOM 710 CA ASN A 45 -12.240 -2.649 0.624 1.00 0.00 C ATOM 711 C ASN A 45 -13.266 -3.709 1.029 1.00 0.00 C ATOM 712 O ASN A 45 -14.414 -3.385 1.327 1.00 0.00 O ATOM 713 CB ASN A 45 -11.772 -1.934 1.893 1.00 0.00 C ATOM 714 CG ASN A 45 -11.087 -2.910 2.852 1.00 0.00 C ATOM 715 OD1 ASN A 45 -10.387 -3.826 2.451 1.00 0.00 O ATOM 716 ND2 ASN A 45 -11.328 -2.666 4.136 1.00 0.00 N ATOM 0 H ASN A 45 -13.873 -1.747 -0.328 1.00 0.00 H new ATOM 0 HA ASN A 45 -11.381 -3.102 0.129 1.00 0.00 H new ATOM 0 HB2 ASN A 45 -11.082 -1.133 1.630 1.00 0.00 H new ATOM 0 HB3 ASN A 45 -12.625 -1.470 2.389 1.00 0.00 H new ATOM 0 HD21 ASN A 45 -10.917 -3.263 4.854 1.00 0.00 H new ATOM 0 HD22 ASN A 45 -11.923 -1.882 4.403 1.00 0.00 H new ATOM 723 N SER A 46 -12.815 -4.956 1.026 1.00 0.00 N ATOM 724 CA SER A 46 -13.681 -6.065 1.389 1.00 0.00 C ATOM 725 C SER A 46 -13.327 -6.566 2.791 1.00 0.00 C ATOM 726 O SER A 46 -12.504 -5.965 3.480 1.00 0.00 O ATOM 727 CB SER A 46 -13.571 -7.205 0.375 1.00 0.00 C ATOM 728 OG SER A 46 -12.364 -7.945 0.533 1.00 0.00 O ATOM 0 H SER A 46 -11.862 -5.222 0.778 1.00 0.00 H new ATOM 0 HA SER A 46 -14.712 -5.710 1.385 1.00 0.00 H new ATOM 0 HB2 SER A 46 -14.424 -7.874 0.488 1.00 0.00 H new ATOM 0 HB3 SER A 46 -13.617 -6.798 -0.635 1.00 0.00 H new ATOM 0 HG SER A 46 -12.332 -8.665 -0.131 1.00 0.00 H new ATOM 734 N LEU A 47 -13.968 -7.662 3.172 1.00 0.00 N ATOM 735 CA LEU A 47 -13.731 -8.251 4.479 1.00 0.00 C ATOM 736 C LEU A 47 -12.575 -9.249 4.383 1.00 0.00 C ATOM 737 O LEU A 47 -11.988 -9.624 5.396 1.00 0.00 O ATOM 738 CB LEU A 47 -15.021 -8.856 5.036 1.00 0.00 C ATOM 739 CG LEU A 47 -16.326 -8.265 4.497 1.00 0.00 C ATOM 740 CD1 LEU A 47 -17.540 -8.961 5.115 1.00 0.00 C ATOM 741 CD2 LEU A 47 -16.368 -6.750 4.703 1.00 0.00 C ATOM 0 H LEU A 47 -14.651 -8.157 2.598 1.00 0.00 H new ATOM 0 HA LEU A 47 -13.431 -7.484 5.193 1.00 0.00 H new ATOM 0 HB2 LEU A 47 -15.017 -9.926 4.828 1.00 0.00 H new ATOM 0 HB3 LEU A 47 -15.014 -8.742 6.120 1.00 0.00 H new ATOM 0 HG LEU A 47 -16.364 -8.445 3.423 1.00 0.00 H new ATOM 0 HD11 LEU A 47 -18.454 -8.522 4.715 1.00 0.00 H new ATOM 0 HD12 LEU A 47 -17.512 -10.024 4.874 1.00 0.00 H new ATOM 0 HD13 LEU A 47 -17.520 -8.834 6.197 1.00 0.00 H new ATOM 0 HD21 LEU A 47 -17.306 -6.355 4.311 1.00 0.00 H new ATOM 0 HD22 LEU A 47 -16.296 -6.525 5.767 1.00 0.00 H new ATOM 0 HD23 LEU A 47 -15.532 -6.288 4.178 1.00 0.00 H new ATOM 753 N LEU A 48 -12.283 -9.650 3.155 1.00 0.00 N ATOM 754 CA LEU A 48 -11.208 -10.598 2.912 1.00 0.00 C ATOM 755 C LEU A 48 -9.880 -9.843 2.826 1.00 0.00 C ATOM 756 O LEU A 48 -8.827 -10.396 3.138 1.00 0.00 O ATOM 757 CB LEU A 48 -11.512 -11.450 1.679 1.00 0.00 C ATOM 758 CG LEU A 48 -11.025 -12.899 1.728 1.00 0.00 C ATOM 759 CD1 LEU A 48 -9.528 -12.965 2.033 1.00 0.00 C ATOM 760 CD2 LEU A 48 -11.848 -13.721 2.723 1.00 0.00 C ATOM 0 H LEU A 48 -12.772 -9.336 2.317 1.00 0.00 H new ATOM 0 HA LEU A 48 -11.124 -11.300 3.742 1.00 0.00 H new ATOM 0 HB2 LEU A 48 -12.591 -11.455 1.523 1.00 0.00 H new ATOM 0 HB3 LEU A 48 -11.066 -10.967 0.809 1.00 0.00 H new ATOM 0 HG LEU A 48 -11.173 -13.342 0.743 1.00 0.00 H new ATOM 0 HD11 LEU A 48 -9.208 -14.007 2.062 1.00 0.00 H new ATOM 0 HD12 LEU A 48 -8.975 -12.437 1.256 1.00 0.00 H new ATOM 0 HD13 LEU A 48 -9.332 -12.498 2.998 1.00 0.00 H new ATOM 0 HD21 LEU A 48 -11.481 -14.747 2.738 1.00 0.00 H new ATOM 0 HD22 LEU A 48 -11.754 -13.287 3.719 1.00 0.00 H new ATOM 0 HD23 LEU A 48 -12.895 -13.715 2.422 1.00 0.00 H new ATOM 772 N VAL A 49 -9.973 -8.592 2.401 1.00 0.00 N ATOM 773 CA VAL A 49 -8.792 -7.756 2.270 1.00 0.00 C ATOM 774 C VAL A 49 -8.978 -6.483 3.097 1.00 0.00 C ATOM 775 O VAL A 49 -10.084 -6.190 3.551 1.00 0.00 O ATOM 776 CB VAL A 49 -8.512 -7.474 0.793 1.00 0.00 C ATOM 777 CG1 VAL A 49 -7.038 -7.125 0.571 1.00 0.00 C ATOM 778 CG2 VAL A 49 -8.932 -8.658 -0.081 1.00 0.00 C ATOM 0 H VAL A 49 -10.848 -8.137 2.143 1.00 0.00 H new ATOM 0 HA VAL A 49 -7.915 -8.271 2.661 1.00 0.00 H new ATOM 0 HB VAL A 49 -9.109 -6.611 0.498 1.00 0.00 H new ATOM 0 HG11 VAL A 49 -6.866 -6.929 -0.487 1.00 0.00 H new ATOM 0 HG12 VAL A 49 -6.783 -6.238 1.150 1.00 0.00 H new ATOM 0 HG13 VAL A 49 -6.414 -7.959 0.892 1.00 0.00 H new ATOM 0 HG21 VAL A 49 -8.722 -8.431 -1.126 1.00 0.00 H new ATOM 0 HG22 VAL A 49 -8.374 -9.546 0.217 1.00 0.00 H new ATOM 0 HG23 VAL A 49 -9.999 -8.841 0.043 1.00 0.00 H new ATOM 788 N LYS A 50 -7.881 -5.760 3.268 1.00 0.00 N ATOM 789 CA LYS A 50 -7.910 -4.524 4.032 1.00 0.00 C ATOM 790 C LYS A 50 -7.073 -3.464 3.313 1.00 0.00 C ATOM 791 O LYS A 50 -5.853 -3.589 3.223 1.00 0.00 O ATOM 792 CB LYS A 50 -7.472 -4.778 5.477 1.00 0.00 C ATOM 793 CG LYS A 50 -7.620 -3.513 6.324 1.00 0.00 C ATOM 794 CD LYS A 50 -9.089 -3.243 6.655 1.00 0.00 C ATOM 795 CE LYS A 50 -9.239 -2.694 8.075 1.00 0.00 C ATOM 796 NZ LYS A 50 -9.423 -1.226 8.047 1.00 0.00 N ATOM 0 H LYS A 50 -6.966 -6.006 2.890 1.00 0.00 H new ATOM 0 HA LYS A 50 -8.928 -4.138 4.094 1.00 0.00 H new ATOM 0 HB2 LYS A 50 -8.072 -5.580 5.907 1.00 0.00 H new ATOM 0 HB3 LYS A 50 -6.434 -5.112 5.493 1.00 0.00 H new ATOM 0 HG2 LYS A 50 -7.049 -3.620 7.247 1.00 0.00 H new ATOM 0 HG3 LYS A 50 -7.202 -2.661 5.788 1.00 0.00 H new ATOM 0 HD2 LYS A 50 -9.502 -2.531 5.940 1.00 0.00 H new ATOM 0 HD3 LYS A 50 -9.663 -4.164 6.555 1.00 0.00 H new ATOM 0 HE2 LYS A 50 -10.092 -3.164 8.565 1.00 0.00 H new ATOM 0 HE3 LYS A 50 -8.356 -2.945 8.663 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -9.523 -0.870 9.019 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 -8.597 -0.781 7.599 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 -10.279 -0.994 7.503 1.00 0.00 H new ATOM 810 N TYR A 51 -7.762 -2.447 2.819 1.00 0.00 N ATOM 811 CA TYR A 51 -7.099 -1.367 2.110 1.00 0.00 C ATOM 812 C TYR A 51 -6.686 -0.252 3.072 1.00 0.00 C ATOM 813 O TYR A 51 -7.507 0.580 3.454 1.00 0.00 O ATOM 814 CB TYR A 51 -8.128 -0.815 1.122 1.00 0.00 C ATOM 815 CG TYR A 51 -8.123 -1.517 -0.239 1.00 0.00 C ATOM 816 CD1 TYR A 51 -8.212 -2.893 -0.305 1.00 0.00 C ATOM 817 CD2 TYR A 51 -8.030 -0.774 -1.398 1.00 0.00 C ATOM 818 CE1 TYR A 51 -8.207 -3.553 -1.584 1.00 0.00 C ATOM 819 CE2 TYR A 51 -8.026 -1.435 -2.677 1.00 0.00 C ATOM 820 CZ TYR A 51 -8.115 -2.792 -2.707 1.00 0.00 C ATOM 821 OH TYR A 51 -8.110 -3.415 -3.916 1.00 0.00 O ATOM 0 H TYR A 51 -8.774 -2.348 2.896 1.00 0.00 H new ATOM 0 HA TYR A 51 -6.198 -1.730 1.616 1.00 0.00 H new ATOM 0 HB2 TYR A 51 -9.122 -0.903 1.561 1.00 0.00 H new ATOM 0 HB3 TYR A 51 -7.939 0.248 0.972 1.00 0.00 H new ATOM 0 HD1 TYR A 51 -8.285 -3.474 0.603 1.00 0.00 H new ATOM 0 HD2 TYR A 51 -7.960 0.302 -1.346 1.00 0.00 H new ATOM 0 HE1 TYR A 51 -8.275 -4.629 -1.650 1.00 0.00 H new ATOM 0 HE2 TYR A 51 -7.954 -0.866 -3.592 1.00 0.00 H new ATOM 0 HH TYR A 51 -8.041 -2.746 -4.629 1.00 0.00 H new ATOM 831 N VAL A 52 -5.413 -0.271 3.438 1.00 0.00 N ATOM 832 CA VAL A 52 -4.880 0.728 4.350 1.00 0.00 C ATOM 833 C VAL A 52 -4.141 1.801 3.548 1.00 0.00 C ATOM 834 O VAL A 52 -3.012 1.586 3.109 1.00 0.00 O ATOM 835 CB VAL A 52 -3.999 0.057 5.405 1.00 0.00 C ATOM 836 CG1 VAL A 52 -3.914 0.911 6.672 1.00 0.00 C ATOM 837 CG2 VAL A 52 -4.504 -1.351 5.727 1.00 0.00 C ATOM 0 H VAL A 52 -4.734 -0.963 3.120 1.00 0.00 H new ATOM 0 HA VAL A 52 -5.688 1.223 4.889 1.00 0.00 H new ATOM 0 HB VAL A 52 -2.994 -0.033 4.993 1.00 0.00 H new ATOM 0 HG11 VAL A 52 -3.282 0.411 7.406 1.00 0.00 H new ATOM 0 HG12 VAL A 52 -3.487 1.883 6.427 1.00 0.00 H new ATOM 0 HG13 VAL A 52 -4.913 1.047 7.086 1.00 0.00 H new ATOM 0 HG21 VAL A 52 -3.860 -1.805 6.480 1.00 0.00 H new ATOM 0 HG22 VAL A 52 -5.523 -1.293 6.109 1.00 0.00 H new ATOM 0 HG23 VAL A 52 -4.489 -1.959 4.822 1.00 0.00 H new ATOM 847 N CYS A 53 -4.808 2.934 3.381 1.00 0.00 N ATOM 848 CA CYS A 53 -4.229 4.041 2.639 1.00 0.00 C ATOM 849 C CYS A 53 -3.548 4.982 3.635 1.00 0.00 C ATOM 850 O CYS A 53 -3.932 5.039 4.802 1.00 0.00 O ATOM 851 CB CYS A 53 -5.277 4.766 1.794 1.00 0.00 C ATOM 852 SG CYS A 53 -6.060 3.741 0.496 1.00 0.00 S ATOM 0 H CYS A 53 -5.744 3.109 3.747 1.00 0.00 H new ATOM 0 HA CYS A 53 -3.489 3.662 1.934 1.00 0.00 H new ATOM 0 HB2 CYS A 53 -6.055 5.147 2.455 1.00 0.00 H new ATOM 0 HB3 CYS A 53 -4.808 5.630 1.322 1.00 0.00 H new ATOM 857 N CYS A 54 -2.549 5.696 3.137 1.00 0.00 N ATOM 858 CA CYS A 54 -1.812 6.632 3.969 1.00 0.00 C ATOM 859 C CYS A 54 -1.215 7.712 3.064 1.00 0.00 C ATOM 860 O CYS A 54 -1.271 7.602 1.840 1.00 0.00 O ATOM 861 CB CYS A 54 -0.738 5.926 4.799 1.00 0.00 C ATOM 862 SG CYS A 54 -0.260 4.269 4.187 1.00 0.00 S ATOM 0 H CYS A 54 -2.233 5.645 2.169 1.00 0.00 H new ATOM 0 HA CYS A 54 -2.488 7.094 4.688 1.00 0.00 H new ATOM 0 HB2 CYS A 54 0.150 6.557 4.829 1.00 0.00 H new ATOM 0 HB3 CYS A 54 -1.096 5.830 5.824 1.00 0.00 H new ATOM 867 N ASN A 55 -0.658 8.732 3.701 1.00 0.00 N ATOM 868 CA ASN A 55 -0.053 9.831 2.969 1.00 0.00 C ATOM 869 C ASN A 55 1.284 10.196 3.620 1.00 0.00 C ATOM 870 O ASN A 55 1.789 11.302 3.430 1.00 0.00 O ATOM 871 CB ASN A 55 -0.947 11.071 2.998 1.00 0.00 C ATOM 872 CG ASN A 55 -0.918 11.736 4.375 1.00 0.00 C ATOM 873 OD1 ASN A 55 -0.879 11.087 5.406 1.00 0.00 O ATOM 874 ND2 ASN A 55 -0.939 13.066 4.334 1.00 0.00 N ATOM 0 H ASN A 55 -0.613 8.820 4.716 1.00 0.00 H new ATOM 0 HA ASN A 55 0.087 9.512 1.936 1.00 0.00 H new ATOM 0 HB2 ASN A 55 -0.615 11.781 2.240 1.00 0.00 H new ATOM 0 HB3 ASN A 55 -1.970 10.792 2.747 1.00 0.00 H new ATOM 0 HD21 ASN A 55 -0.922 13.603 5.201 1.00 0.00 H new ATOM 0 HD22 ASN A 55 -0.972 13.548 3.436 1.00 0.00 H new ATOM 881 N THR A 56 1.817 9.246 4.374 1.00 0.00 N ATOM 882 CA THR A 56 3.085 9.454 5.053 1.00 0.00 C ATOM 883 C THR A 56 4.205 8.702 4.334 1.00 0.00 C ATOM 884 O THR A 56 4.029 7.551 3.934 1.00 0.00 O ATOM 885 CB THR A 56 2.912 9.035 6.514 1.00 0.00 C ATOM 886 OG1 THR A 56 2.367 7.720 6.437 1.00 0.00 O ATOM 887 CG2 THR A 56 1.830 9.844 7.232 1.00 0.00 C ATOM 0 H THR A 56 1.394 8.331 4.530 1.00 0.00 H new ATOM 0 HA THR A 56 3.377 10.504 5.033 1.00 0.00 H new ATOM 0 HB THR A 56 3.860 9.151 7.038 1.00 0.00 H new ATOM 0 HG1 THR A 56 2.225 7.371 7.342 1.00 0.00 H new ATOM 0 HG21 THR A 56 1.748 9.506 8.265 1.00 0.00 H new ATOM 0 HG22 THR A 56 2.095 10.901 7.216 1.00 0.00 H new ATOM 0 HG23 THR A 56 0.874 9.702 6.727 1.00 0.00 H new ATOM 895 N ASP A 57 5.334 9.381 4.190 1.00 0.00 N ATOM 896 CA ASP A 57 6.483 8.792 3.525 1.00 0.00 C ATOM 897 C ASP A 57 6.947 7.564 4.312 1.00 0.00 C ATOM 898 O ASP A 57 7.346 7.678 5.470 1.00 0.00 O ATOM 899 CB ASP A 57 7.649 9.779 3.461 1.00 0.00 C ATOM 900 CG ASP A 57 7.278 11.189 2.995 1.00 0.00 C ATOM 901 OD1 ASP A 57 6.953 11.322 1.796 1.00 0.00 O ATOM 902 OD2 ASP A 57 7.328 12.100 3.849 1.00 0.00 O ATOM 0 H ASP A 57 5.477 10.334 4.523 1.00 0.00 H new ATOM 0 HA ASP A 57 6.184 8.521 2.512 1.00 0.00 H new ATOM 0 HB2 ASP A 57 8.103 9.847 4.450 1.00 0.00 H new ATOM 0 HB3 ASP A 57 8.408 9.378 2.789 1.00 0.00 H new ATOM 907 N ARG A 58 6.880 6.417 3.651 1.00 0.00 N ATOM 908 CA ARG A 58 7.288 5.169 4.273 1.00 0.00 C ATOM 909 C ARG A 58 6.190 4.658 5.208 1.00 0.00 C ATOM 910 O ARG A 58 6.479 4.098 6.264 1.00 0.00 O ATOM 911 CB ARG A 58 8.583 5.348 5.069 1.00 0.00 C ATOM 912 CG ARG A 58 9.556 6.269 4.331 1.00 0.00 C ATOM 913 CD ARG A 58 10.998 6.010 4.774 1.00 0.00 C ATOM 914 NE ARG A 58 11.480 4.731 4.206 1.00 0.00 N ATOM 915 CZ ARG A 58 12.672 4.187 4.486 1.00 0.00 C ATOM 916 NH1 ARG A 58 13.511 4.806 5.326 1.00 0.00 N ATOM 917 NH2 ARG A 58 13.024 3.022 3.924 1.00 0.00 N ATOM 0 H ARG A 58 6.549 6.326 2.690 1.00 0.00 H new ATOM 0 HA ARG A 58 7.460 4.443 3.478 1.00 0.00 H new ATOM 0 HB2 ARG A 58 8.356 5.764 6.051 1.00 0.00 H new ATOM 0 HB3 ARG A 58 9.050 4.377 5.234 1.00 0.00 H new ATOM 0 HG2 ARG A 58 9.468 6.111 3.256 1.00 0.00 H new ATOM 0 HG3 ARG A 58 9.294 7.310 4.523 1.00 0.00 H new ATOM 0 HD2 ARG A 58 11.640 6.828 4.447 1.00 0.00 H new ATOM 0 HD3 ARG A 58 11.053 5.978 5.862 1.00 0.00 H new ATOM 0 HE ARG A 58 10.866 4.233 3.561 1.00 0.00 H new ATOM 0 HH11 ARG A 58 13.243 5.692 5.753 1.00 0.00 H new ATOM 0 HH12 ARG A 58 14.418 4.391 5.539 1.00 0.00 H new ATOM 0 HH21 ARG A 58 12.385 2.551 3.284 1.00 0.00 H new ATOM 0 HH22 ARG A 58 13.931 2.607 4.136 1.00 0.00 H new ATOM 931 N CYS A 59 4.952 4.871 4.786 1.00 0.00 N ATOM 932 CA CYS A 59 3.809 4.439 5.572 1.00 0.00 C ATOM 933 C CYS A 59 3.659 2.925 5.411 1.00 0.00 C ATOM 934 O CYS A 59 3.315 2.227 6.363 1.00 0.00 O ATOM 935 CB CYS A 59 2.534 5.184 5.173 1.00 0.00 C ATOM 936 SG CYS A 59 1.666 4.496 3.717 1.00 0.00 S ATOM 0 H CYS A 59 4.716 5.337 3.910 1.00 0.00 H new ATOM 0 HA CYS A 59 3.977 4.677 6.622 1.00 0.00 H new ATOM 0 HB2 CYS A 59 1.849 5.182 6.021 1.00 0.00 H new ATOM 0 HB3 CYS A 59 2.787 6.225 4.969 1.00 0.00 H new ATOM 941 N ASN A 60 3.925 2.462 4.198 1.00 0.00 N ATOM 942 CA ASN A 60 3.824 1.044 3.899 1.00 0.00 C ATOM 943 C ASN A 60 5.177 0.376 4.156 1.00 0.00 C ATOM 944 O ASN A 60 5.648 0.338 5.291 1.00 0.00 O ATOM 945 CB ASN A 60 3.455 0.816 2.432 1.00 0.00 C ATOM 946 CG ASN A 60 4.639 1.127 1.514 1.00 0.00 C ATOM 947 OD1 ASN A 60 5.708 1.524 1.949 1.00 0.00 O ATOM 948 ND2 ASN A 60 4.390 0.924 0.223 1.00 0.00 N ATOM 0 H ASN A 60 4.210 3.044 3.411 1.00 0.00 H new ATOM 0 HA ASN A 60 3.049 0.619 4.536 1.00 0.00 H new ATOM 0 HB2 ASN A 60 3.141 -0.218 2.289 1.00 0.00 H new ATOM 0 HB3 ASN A 60 2.607 1.447 2.164 1.00 0.00 H new ATOM 0 HD21 ASN A 60 5.116 1.102 -0.471 1.00 0.00 H new ATOM 0 HD22 ASN A 60 3.473 0.590 -0.073 1.00 0.00 H new